Molecule FYI-1015333

A

Molecule Summary:

ID: FYI-1015333
Names:
InChIKey: PGBVFHWGFJAQDE-UHFFFAOYSA-N
SMILES: CC(C)(C)OOC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1

Received at FYIcenter.com on: 2025-08-06

Molecule ID: FYI-1015333 Edit

Molecule Structure InChIKey: PGBVFHWGFJAQDE-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(C)OOC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1015333
FYIcenter.com

 20 20  0  0  0  0  0  0  0  0999 V2000
   10.3996    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9996    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  2  0  0  0  0
 15 11  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  2  0  0  0  0
 20 16  2  0  0  0  0
 20  9  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015333-3D
FYIcenter.com

 32 32  0     0  0  0  0  0  0999 V2000
   -3.3753   -1.0271   -0.0547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0905   -0.3626   -0.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517   -2.2749    0.8326 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373    3.5045    0.1981 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5748   -2.9108   -0.2015 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9089    3.2769   -0.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599   -1.1339   -0.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594    2.7862    0.0812 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7285   -1.6655   -0.1954 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.3483    0.0113   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7258   -0.6281   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2100    0.6506   -1.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1011    1.0391    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965   -0.5817    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.4005    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3426    0.8055    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106    1.3739    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864   -0.8320   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531   -1.1864    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325    0.5552   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8116   -1.1289    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8878   -1.3999   -0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5285    0.1120   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596    1.1816   -1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2481   -0.1112   -2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0127    1.3737   -1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0579    0.5534    1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526    1.5719    0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8965    1.7921    0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830   -2.4797    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349    1.4373    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7212    0.9984   -0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 20 32  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-08-18, 757👍, 0💬